2,3,4,4a,6,7-hexahydrochromen-5-one

C9H12O2 — CID 90112429

IUPAC2,3,4,4a,6,7-hexahydrochromen-5-one
SMILESO=C1CCC=C2OCCCC12
InChIInChI=1S/C9H12O2/c10-8-4-1-5-9-7(8)3-2-6-11-9/h5,7H,1-4,6H2
InChIKeyWRQOURXOIYWCFE-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.66
Rot. Bonds

About 2,3,4,4a,6,7-hexahydrochromen-5-one

2,3,4,4a,6,7-hexahydrochromen-5-one (PubChem CID 90112429) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 2,3,4,4a,6,7-hexahydrochromen-5-one.

Molecular Properties

Compound Name2,3,4,4a,6,7-hexahydrochromen-5-one
PubChem CID90112429
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name2,3,4,4a,6,7-hexahydrochromen-5-one
SMILESO=C1CCC=C2OCCCC12
InChIInChI=1S/C9H12O2/c10-8-4-1-5-9-7(8)3-2-6-11-9/h5,7H,1-4,6H2
InChIKeyWRQOURXOIYWCFE-UHFFFAOYSA-N
XLogP1.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,6,7-hexahydrochromen-5-one?
The IUPAC name of 2,3,4,4a,6,7-hexahydrochromen-5-one (CID 90112429) is 2,3,4,4a,6,7-hexahydrochromen-5-one.
What is the SMILES notation for 2,3,4,4a,6,7-hexahydrochromen-5-one?
The canonical SMILES for 2,3,4,4a,6,7-hexahydrochromen-5-one is O=C1CCC=C2OCCCC12.
What is the InChIKey of 2,3,4,4a,6,7-hexahydrochromen-5-one?
The InChIKey is WRQOURXOIYWCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c10-8-4-1-5-9-7(8)3-2-6-11-9/h5,7H,1-4,6H2.
What are the key properties of 2,3,4,4a,6,7-hexahydrochromen-5-one?
2,3,4,4a,6,7-hexahydrochromen-5-one has a molecular weight of 152.19 g/mol, XLogP of 1.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,6,7-hexahydrochromen-5-one is sourced from PubChem (CID 90112429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).